Marvin  12190716292D          

 36 39  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    2.1214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7976    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6541    1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -2.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6541    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    2.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0830    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16  7  1  0  0  0  0
 15 13  1  0  0  0  0
 15  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  5  1  0  0  0  0
 13 11  1  0  0  0  0
 13  4  1  0  0  0  0
  5 29  1  0  0  0  0
  5 10  1  1  0  0  0
  5  1  1  0  0  0  0
  9 25  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
 31  4  1  0  0  0  0
 29  3  1  0  0  0  0
 29 31  1  0  0  0  0
  2  1  1  0  0  0  0
 27  3  1  0  0  0  0
 27  2  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  1  0  0  0
 15 18  1  6  0  0  0
 16 17  1  1  0  0  0
 19 33  1  0  0  0  0
 19 35  1  0  0  0  0
 33 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 35  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 23  1  6  0  0  0
 25 26  1  6  0  0  0
 27 28  1  1  0  0  0
 29 30  1  6  0  0  0
 31 32  2  0  0  0  0
 33 34  1  1  0  0  0
 35 36  1  1  0  0  0
M  END
> <ID>
CHEBI:23057

> <NAME>
cathasterone

> <STAR>
3

> <SYNONYM>
cathasterone; 6-oxo-campestan-3beta,22R-diol

> <IUPAC_NAME>
(22S)-3beta,22-dihydroxy-5alpha-campestan-6-one

> <FORMULA>
C28H48O3

> <MASS>
432.67892

> <MONOISOTOPIC_MASS>
432.36035

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C

> <INCHI>
InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1

> <INCHIKEY>
JSVPGVHCEQDJCZ-VGEHDTSWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7416517

> <KEGG_COMPOUND_ACCESSION>
C15790

> <KNAPSACK_ACCESSION>
C00007275

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01030132

$$$$